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All results from a given calculation for S4N4 (Tetrasulfur tetranitride)

using model chemistry: MP2/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at MP2/SDD
 hartrees
Energy at 0K-1808.116818
Energy at 298.15K 
HF Energy-1807.001767
Nuclear repulsion energy659.047594
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/SDD
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 538 519 0.00      
2 A1 398 384 0.00      
3 A1 95 92 0.00      
4 A2 360 348 0.00      
5 A2 229i 221i 0.00      
6 B1 590 570 0.00      
7 B1 207 200 0.00      
8 B2 754 728 2.52      
9 B2 452 436 72.71      
10 B2 117 113 1.70      
11 E 8666 8365 134035.10      
11 E 8666 8365 134034.70      
12 E 915 883 3026.40      
12 E 915 883 3026.40      
13 E 399 385 34.97      
13 E 399 385 34.97      
14 E 328 316 24.35      
14 E 328 316 24.35      

Unscaled Zero Point Vibrational Energy (zpe) 11949.4 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 11534.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/SDD
ABC
0.03520 0.03520 0.02187

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.551 1.551 0.000
N2 -1.551 1.551 0.000
N3 -1.551 -1.551 0.000
N4 1.551 -1.551 0.000
S5 0.000 1.979 0.855
S6 0.000 -1.979 0.855
S7 1.979 0.000 -0.855
S8 -1.979 0.000 -0.855

Atom - Atom Distances (Å)
  N1 N2 N3 N4 S5 S6 S7 S8
N13.10294.38823.10291.82263.95031.82263.9503
N23.10293.10294.38821.82263.95033.95031.8226
N34.38823.10293.10293.95031.82263.95031.8226
N43.10294.38823.10293.95031.82261.82263.9503
S51.82261.82263.95033.95033.95863.28053.2805
S63.95033.95031.82261.82263.95863.28053.2805
S71.82263.95033.95031.82263.28053.28053.9586
S83.95031.82261.82263.95033.28053.28053.9586

picture of Tetrasulfur tetranitride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 S5 N2 116.698 N1 S7 N4 116.698
N2 S8 N3 116.698 N3 S6 N4 116.698
S5 N1 S7 128.310 S5 N2 S8 128.310
S6 N3 S8 128.310 S6 N4 S7 128.310
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability